<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-11-14T07:55:25.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.551628681987994</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.551699853100544</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.530409778</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="4.16937767"
                        xFract="0.39510731"
                        y3="8.04620939"
                        yFract="0.76253382"
                        z3="23.53006106"
                        zFract="0.99998518"/>
                  <atom elementType="C"
                        id="a2"
                        x3="6.37653602"
                        xFract="0.60428424"
                        y3="8.07047514"
                        yFract="0.76482442"
                        z3="0.00070591"
                        zFract="0.00003"/>
                  <atom elementType="C"
                        id="a3"
                        x3="4.56046723"
                        xFract="0.43216576"
                        y3="9.47574516"
                        yFract="0.8980114"
                        z3="0.00110381"
                        zFract="0.00004691"/>
                  <atom elementType="C"
                        id="a4"
                        x3="8.03373825"
                        xFract="0.76134743"
                        y3="6.46540231"
                        yFract="0.61270249"
                        z3="0.00221092"
                        zFract="0.00009396"/>
                  <atom elementType="C"
                        id="a5"
                        x3="7.99670491"
                        xFract="0.75784675"
                        y3="4.28350491"
                        yFract="0.40592104"
                        z3="0.00794904"
                        zFract="0.00033782"/>
                  <atom elementType="C"
                        id="a6"
                        x3="9.44109605"
                        xFract="0.89472734"
                        y3="6.06599033"
                        yFract="0.57484383"
                        z3="0.00465761"
                        zFract="0.00019794"/>
                  <atom elementType="C"
                        id="a7"
                        x3="9.40262199"
                        xFract="0.89108694"
                        y3="4.65097595"
                        yFract="0.44074101"
                        z3="0.00925216"
                        zFract="0.0003932"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.36486569"
                        xFract="0.60320117"
                        y3="2.53552098"
                        yFract="0.24026878"
                        z3="0.00887096"
                        zFract="0.000377"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.17182551"
                        xFract="0.39536217"
                        y3="2.53024478"
                        yFract="0.23977779"
                        z3="0.00800128"
                        zFract="0.00034004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.98919323"
                        xFract="0.56760374"
                        y3="1.12762647"
                        yFract="0.10684211"
                        z3="0.00518893"
                        zFract="0.00022052"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.5646937"
                        xFract="0.43260094"
                        y3="1.1251167"
                        yFract="0.10661013"
                        z3="0.00464208"
                        zFract="0.00019728"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.52606451"
                        xFract="0.23937399"
                        y3="6.37784682"
                        yFract="0.60442744"
                        z3="0.00087015"
                        zFract="0.00003698"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.51261731"
                        xFract="0.23810875"
                        y3="4.1641031"
                        yFract="0.39462777"
                        z3="0.00523034"
                        zFract="0.00022228"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.10230908"
                        xFract="0.10444331"
                        y3="5.98929439"
                        yFract="0.56760963"
                        z3="0.00328155"
                        zFract="0.00013946"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.09812766"
                        xFract="0.10405302"
                        y3="4.54427775"
                        yFract="0.43066331"
                        z3="0.00649675"
                        zFract="0.0002761"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.98928566"
                        xFract="0.56757787"
                        y3="9.47876286"
                        yFract="0.8982915"
                        z3="0.00181161"
                        zFract="0.00007699"/>
                  <atom elementType="N"
                        id="a17"
                        x3="5.28365263"
                        xFract="0.5007127"
                        y3="7.27130948"
                        yFract="0.68909083"
                        z3="23.52989611"
                        zFract="0.99997817"/>
                  <atom elementType="N"
                        id="a18"
                        x3="7.21611946"
                        xFract="0.68386455"
                        y3="5.36357607"
                        yFract="0.50828418"
                        z3="0.00291565"
                        zFract="0.00012391"/>
                  <atom elementType="N"
                        id="a19"
                        x3="5.28690545"
                        xFract="0.50103731"
                        y3="3.33259475"
                        yFract="0.31581307"
                        z3="0.01214922"
                        zFract="0.00051632"/>
                  <atom elementType="N"
                        id="a20"
                        x3="3.29923855"
                        xFract="0.31265391"
                        y3="5.27018676"
                        yFract="0.49944969"
                        z3="0.00149371"
                        zFract="0.00006348"/>
                  <atom elementType="N"
                        id="a21"
                        x3="2.89250732"
                        xFract="0.27411702"
                        y3="2.88700002"
                        yFract="0.27359328"
                        z3="0.00618497"
                        zFract="0.00026285"/>
                  <atom elementType="N"
                        id="a22"
                        x3="2.89420509"
                        xFract="0.27425812"
                        y3="7.6620275"
                        yFract="0.7261296"
                        z3="23.53003635"
                        zFract="0.99998413"/>
                  <atom elementType="N"
                        id="a23"
                        x3="7.66643933"
                        xFract="0.72653248"
                        y3="7.73394471"
                        yFract="0.73292562"
                        z3="0.00130594"
                        zFract="0.0000555"/>
                  <atom elementType="N"
                        id="a24"
                        x3="7.6491365"
                        xFract="0.72491239"
                        y3="2.97473935"
                        yFract="0.28188885"
                        z3="0.00904415"
                        zFract="0.00038436"/>
                  <atom elementType="N"
                        id="a25"
                        x3="10.48507574"
                        xFract="0.99367664"
                        y3="3.85859229"
                        yFract="0.36564119"
                        z3="0.01020443"
                        zFract="0.00043367"/>
                  <atom elementType="N"
                        id="a26"
                        x3="0.02445165"
                        xFract="0.00228928"
                        y3="6.76529104"
                        yFract="0.64115641"
                        z3="0.00187984"
                        zFract="0.00007989"/>
                  <atom elementType="N"
                        id="a27"
                        x3="6.74496387"
                        xFract="0.63923426"
                        y3="0.03052663"
                        yFract="0.00286524"
                        z3="0.0036371"
                        zFract="0.00015457"/>
                  <atom elementType="N"
                        id="a28"
                        x3="3.80954887"
                        xFract="0.36103885"
                        y3="0.02268414"
                        yFract="0.0021341"
                        z3="0.00233586"
                        zFract="0.00009927"/>
                  <atom elementType="Zn"
                        id="a29"
                        x3="9.41768228"
                        xFract="0.89252511"
                        y3="2.02845186"
                        yFract="0.19220051"
                        z3="0.00801352"
                        zFract="0.00034056"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
               </bondArray>
               <formula concise="C16N12Zn">
                  <atomArray count="16 12 1" elementType="C N Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">425.6606000000001</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">136.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE Zn 06Sep2000</array>
                  <array dictRef="cc:atomType" size="3">C N Zn</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">12.011 14.001 65.390</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">4.000 5.000 12.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 12 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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                          units="nonsi2:ev.angstrom-1">-0.003937 -0.014857 -0.000466 0.006702 -0.009348 -0.001343 0.002266 -0.001667 -0.000872 0.005217 0.005406 0.001870 -0.005411 0.001529 0.000396 0.003437 -0.001743 0.000859 -0.000548 0.008727 -0.001738 -0.004749 0.008239 -0.000279 -0.009746 0.000876 0.001016 0.008443 0.002211 -0.001027 -0.005077 -0.012344 0.001373 0.008297 0.001769 0.000697 -0.003939 0.003634 0.000014 -0.003428 -0.005661 -0.000062 0.002941 -0.001156 -0.000763 -0.003343 0.000832 -0.000510 -0.009047 0.001437 -0.000408 0.009247 -0.002298 0.002804 0.003147 -0.010249 0.001622 -0.005386 0.000720 0.002511 -0.000249 -0.012201 0.001770 0.004424 0.006183 0.001010 0.007992 0.005760 0.000528 -0.006283 0.011069 0.000116 -0.000037 0.007060 -0.002857 -0.002763 0.001197 -0.000604 0.007125 0.007275 -0.002722 0.009358 -0.002377 0.000173 -0.014656 -0.000024 -0.003109 0.005442 0.005009 0.000006 -0.006172 0.001666 -0.001015 0.004933 -0.009316 -0.000681 0.006697 -0.000534 0.001829 0.003179 0.005063 0.000309 -0.001927 0.003430 0.000579 0.001837 -0.000574 -0.001079 -0.001435 -0.000700 -0.000246 0.002074 -0.010706 0.001273 -0.000199 0.001315 -0.000946 0.005872 0.004999 0.001107 -0.005056 0.000994 0.000801 -0.001199 -0.006647 0.000318 0.003193 0.003817 -0.000222 0.001105 0.000075 -0.000878 0.003852 -0.002403 -0.000905 0.004098 -0.005917 -0.000514 0.002126 0.007060 0.002121 -0.006612 -0.001564 0.001053 0.000327 -0.001765 0.002218 -0.007894 0.004188 0.001516 -0.003688 -0.002811 0.000972 0.005001 0.000953 0.000418 -0.004474 0.005584 0.000623 -0.004504 0.002950 -0.002826 0.003887 -0.000982 -0.000423 0.003543 0.000710 -0.002595 0.000062 -0.005957 0.000122 -0.014069 0.002062 -0.002934 0.003985 0.003412 -0.000011 -0.004533 0.000853 -0.001064 0.005187 -0.008750 -0.000719 0.007142 0.000467 0.001931 0.002489 0.004787 0.000372 -0.001638 0.003133 0.000616 0.002050 0.000464 -0.001177 -0.001396 0.000226 -0.000228 0.000769 -0.010694 0.001346 0.000161 0.001520 -0.000990 0.006058 0.004359 0.001147 -0.004269 0.001593 0.000861 -0.001364 -0.007108 0.000360 0.002781 0.003068 -0.000233 0.000849 0.000366 -0.000937 0.003872 -0.001682 -0.000934 0.002740 -0.005827 -0.000567 0.003051 0.006593 0.002322 -0.005791 -0.002579 0.001218 -0.000349 -0.001453 0.002424 -0.007990 0.001994 0.001618 -0.003318 -0.001738 0.001063 0.006153 0.001593 0.000448 -0.005502 0.007693 0.000622 -0.003823 0.004438 -0.003148 0.003352 -0.000944 -0.000478 0.003703 0.000757 -0.002655 0.000428 -0.006494 0.000152 -0.014796 -0.000046 -0.003359</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="29">0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.001 -0.001 -0.007 -0.004 -0.004 -0.005 0.000 -0.000 -0.000 0.004 0.003 -0.001 -0.001 -0.001 0.063</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="29">-0.002 -0.002 -0.005 -0.000 -0.001 -0.002 -0.002 -0.000 -0.001 -0.002 -0.002 -0.001 -0.001 -0.003 -0.003 -0.005 -0.037 -0.017 -0.015 -0.025 -0.001 -0.002 -0.002 0.014 0.009 -0.003 -0.004 -0.005 0.019</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="29">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="29">-0.002 -0.002 -0.006 -0.000 -0.001 -0.002 -0.003 -0.001 -0.001 -0.002 -0.003 -0.001 -0.001 -0.003 -0.003 -0.005 -0.044 -0.021 -0.020 -0.031 -0.001 -0.003 -0.002 0.019 0.012 -0.004 -0.005 -0.006 0.081</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.043</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.101</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.001</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.059</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-239.08623125</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-239.07789640</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-239.08206382</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-4.4640</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.6144007E-06</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.551628681987994</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.551699853100544</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.530409778</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="4.1693"
                        xFract="0.39509995"
                        y3="8.04593"
                        yFract="0.76250734"
                        z3="23.53005"
                        zFract="0.99998471"/>
                  <atom elementType="C"
                        id="a2"
                        x3="6.37666"
                        xFract="0.60429599"
                        y3="8.0703"
                        yFract="0.76480782"
                        z3="0.00068"
                        zFract="0.0000289"/>
                  <atom elementType="C"
                        id="a3"
                        x3="4.56051"
                        xFract="0.43216981"
                        y3="9.47571"
                        yFract="0.89800807"
                        z3="0.00109"
                        zFract="0.00004632"/>
                  <atom elementType="C"
                        id="a4"
                        x3="8.03384"
                        xFract="0.76135707"
                        y3="6.46551"
                        yFract="0.6127127"
                        z3="0.00225"
                        zFract="0.00009562"/>
                  <atom elementType="C"
                        id="a5"
                        x3="7.9966"
                        xFract="0.75783681"
                        y3="4.28353"
                        yFract="0.40592342"
                        z3="0.00796"
                        zFract="0.00033829"/>
                  <atom elementType="C"
                        id="a6"
                        x3="9.44116"
                        xFract="0.8947334"
                        y3="6.06596"
                        yFract="0.57484096"
                        z3="0.00467"
                        zFract="0.00019847"/>
                  <atom elementType="C"
                        id="a7"
                        x3="9.40261"
                        xFract="0.8910858"
                        y3="4.65114"
                        yFract="0.44075656"
                        z3="0.00922"
                        zFract="0.00039183"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.36478"
                        xFract="0.60319305"
                        y3="2.53568"
                        yFract="0.24028385"
                        z3="0.00887"
                        zFract="0.00037696"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.17164"
                        xFract="0.39534459"
                        y3="2.53026"
                        yFract="0.23977923"
                        z3="0.00802"
                        zFract="0.00034084"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.98935"
                        xFract="0.5676186"
                        y3="1.12767"
                        yFract="0.10684624"
                        z3="0.00517"
                        zFract="0.00021972"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.5646"
                        xFract="0.43259206"
                        y3="1.12488"
                        yFract="0.1065877"
                        z3="0.00467"
                        zFract="0.00019847"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.52622"
                        xFract="0.23938873"
                        y3="6.37788"
                        yFract="0.60443058"
                        z3="0.00088"
                        zFract="0.0000374"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.51254"
                        xFract="0.23810142"
                        y3="4.16417"
                        yFract="0.39463411"
                        z3="0.00523"
                        zFract="0.00022227"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.10224"
                        xFract="0.10443676"
                        y3="5.98919"
                        yFract="0.56759974"
                        z3="0.00328"
                        zFract="0.00013939"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.09818"
                        xFract="0.10405798"
                        y3="4.54426"
                        yFract="0.43066163"
                        z3="0.00648"
                        zFract="0.00027539"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.98922"
                        xFract="0.56757165"
                        y3="9.47878"
                        yFract="0.89829312"
                        z3="0.0018"
                        zFract="0.0000765"/>
                  <atom elementType="N"
                        id="a17"
                        x3="5.28348"
                        xFract="0.50069634"
                        y3="7.27134"
                        yFract="0.68909372"
                        z3="23.52989"
                        zFract="0.99997791"/>
                  <atom elementType="N"
                        id="a18"
                        x3="7.2163"
                        xFract="0.68388166"
                        y3="5.36353"
                        yFract="0.50827981"
                        z3="0.00297"
                        zFract="0.00012622"/>
                  <atom elementType="N"
                        id="a19"
                        x3="5.28697"
                        xFract="0.50104343"
                        y3="3.3324"
                        yFract="0.31579461"
                        z3="0.01218"
                        zFract="0.00051763"/>
                  <atom elementType="N"
                        id="a20"
                        x3="3.29914"
                        xFract="0.31264457"
                        y3="5.2702"
                        yFract="0.49945095"
                        z3="0.00154"
                        zFract="0.00006545"/>
                  <atom elementType="N"
                        id="a21"
                        x3="2.8925"
                        xFract="0.27411633"
                        y3="2.88677"
                        yFract="0.27357148"
                        z3="0.00622"
                        zFract="0.00026434"/>
                  <atom elementType="N"
                        id="a22"
                        x3="2.89429"
                        xFract="0.27426617"
                        y3="7.66215"
                        yFract="0.72614121"
                        z3="23.53006"
                        zFract="0.99998514"/>
                  <atom elementType="N"
                        id="a23"
                        x3="7.66659"
                        xFract="0.72654676"
                        y3="7.73405"
                        yFract="0.7329356"
                        z3="0.00132"
                        zFract="0.0000561"/>
                  <atom elementType="N"
                        id="a24"
                        x3="7.64902"
                        xFract="0.72490135"
                        y3="2.97495"
                        yFract="0.28190881"
                        z3="0.00905"
                        zFract="0.00038461"/>
                  <atom elementType="N"
                        id="a25"
                        x3="10.48508"
                        xFract="0.99367704"
                        y3="3.85873"
                        yFract="0.36565424"
                        z3="0.01015"
                        zFract="0.00043136"/>
                  <atom elementType="N"
                        id="a26"
                        x3="0.0244"
                        xFract="0.00228439"
                        y3="6.76531"
                        yFract="0.64115821"
                        z3="0.00187"
                        zFract="0.00007947"/>
                  <atom elementType="N"
                        id="a27"
                        x3="6.7451"
                        xFract="0.63924716"
                        y3="0.03067"
                        yFract="0.00287883"
                        z3="0.00359"
                        zFract="0.00015257"/>
                  <atom elementType="N"
                        id="a28"
                        x3="3.80973"
                        xFract="0.36105602"
                        y3="0.02264"
                        yFract="0.00212992"
                        z3="0.00234"
                        zFract="0.00009945"/>
                  <atom elementType="Zn"
                        id="a29"
                        x3="9.4174"
                        xFract="0.89249836"
                        y3="2.02845"
                        yFract="0.19220034"
                        z3="0.00795"
                        zFract="0.00033786"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
               </bondArray>
               <formula concise="C16N12Zn">
                  <atomArray count="16 12 1" elementType="C N Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">425.6606000000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
